hex-1-ene-3,4-dione

C6H8O2 — CID 19870931

IUPAChex-1-ene-3,4-dione
SMILESC=CC(=O)C(=O)CC
InChIInChI=1S/C6H8O2/c1-3-5(7)6(8)4-2/h3H,1,4H2,2H3
InChIKeyYBJLHGHPTYWHDZ-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.72
Rot. Bonds3

About hex-1-ene-3,4-dione

hex-1-ene-3,4-dione (PubChem CID 19870931) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is hex-1-ene-3,4-dione.

Molecular Properties

Compound Namehex-1-ene-3,4-dione
PubChem CID19870931
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namehex-1-ene-3,4-dione
SMILESC=CC(=O)C(=O)CC
InChIInChI=1S/C6H8O2/c1-3-5(7)6(8)4-2/h3H,1,4H2,2H3
InChIKeyYBJLHGHPTYWHDZ-UHFFFAOYSA-N
XLogP0.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-1-ene-3,4-dione?
The IUPAC name of hex-1-ene-3,4-dione (CID 19870931) is hex-1-ene-3,4-dione.
What is the SMILES notation for hex-1-ene-3,4-dione?
The canonical SMILES for hex-1-ene-3,4-dione is C=CC(=O)C(=O)CC.
What is the InChIKey of hex-1-ene-3,4-dione?
The InChIKey is YBJLHGHPTYWHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-5(7)6(8)4-2/h3H,1,4H2,2H3.
What are the key properties of hex-1-ene-3,4-dione?
hex-1-ene-3,4-dione has a molecular weight of 112.13 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ene-3,4-dione is sourced from PubChem (CID 19870931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).